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| SMILES: | S(=O)(=O)(N1CCC(CC1)C)c1ccc(S(=O)(=O)NC2CCCc3c2cccc3)cc1 |
| InChI: | InChI=1/C22H28N2O4S2/c1-17-13-15-24(16-14-17)30(27,28)20-11-9-19(10-12-20)29(25,26)23-22-8-4-6-18-5-2-3-7-21(18)22/h2-3,5,7,9-12,17,22-23H,4,6,8,13-16H2,1H3/t22-/m1/s1 |
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Potential Energy Epot(MMFF94)=29.3885 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 448.608 g/mol | logS: -5.07455 | SlogP: 3.55857 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0519482 | Sterimol/B1: 3.21415 | Sterimol/B2: 4.64167 | Sterimol/B3: 4.66495 | |||
| Sterimol/B4: 5.21092 | Sterimol/L: 20.9947 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 688.818 | Positive charged surface: 415.038 | Negative charged surface: 273.78 | Volume: 408.25 | |||
| Hydrophobic surface: 543.241 | Hydrophilic surface: 145.577 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 1 | Hydrogen bond acceptors: 4 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 1 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.